2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

C46H27N5OS — CID 162481679

IUPAC2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5o4)ccc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C46H27N5OS/c1-3-13-28(14-4-1)43-48-44(29-15-5-2-6-16-29)50-45(49-43)35-25-30(46-47-36-19-9-11-21-40(36)52-46)23-24-38(35)51-37-20-10-7-17-31(37)33-27-42-34(26-39(33)51)32-18-8-12-22-41(32)53-42/h1-27H
InChIKeyOLTJRALHGOTBOU-UHFFFAOYSA-N
MW697.82 g/mol
LogP12.15
Rot. Bonds5

About 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 162481679) has the molecular formula C46H27N5OS and a molecular weight of 697.82 g/mol. Its IUPAC name is 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
PubChem CID162481679
Molecular FormulaC46H27N5OS
Molecular Weight697.82 g/mol
Exact Mass697.19
IUPAC Name2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5o4)ccc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1
InChIInChI=1S/C46H27N5OS/c1-3-13-28(14-4-1)43-48-44(29-15-5-2-6-16-29)50-45(49-43)35-25-30(46-47-36-19-9-11-21-40(36)52-46)23-24-38(35)51-37-20-10-7-17-31(37)33-27-42-34(26-39(33)51)32-18-8-12-22-41(32)53-42/h1-27H
InChIKeyOLTJRALHGOTBOU-UHFFFAOYSA-N
XLogP12.15
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.82
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
CID 163761982
2-[4-carbazol-9-yl-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 149472861
11-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
CID 147613320
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 163480042
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
11-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-b]carbazole;11-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 163809594
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 142577032
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848
5-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;12-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;11-[4-(3,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161178929
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-dimethylcarbazole
CID 155233274
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155232271

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (CID 162481679) is 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc5ccccc5o4)ccc3-n3c4ccccc4c4cc5sc6ccccc6c5cc43)n2)cc1.
What is the InChIKey of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is OLTJRALHGOTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5OS/c1-3-13-28(14-4-1)43-48-44(29-15-5-2-6-16-29)50-45(49-43)35-25-30(46-47-36-19-9-11-21-40(36)52-46)23-24-38(35)51-37-20-10-7-17-31(37)33-27-42-34(26-39(33)51)32-18-8-12-22-41(32)53-42/h1-27H.
What are the key properties of 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 697.82 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 162481679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).